5D8U

2009 H1N1 PA endonuclease mutant E119D in complex with L-742,001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-24
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97921
Spacegroup name	I 4 2 2
Unit cell lengths	89.881, 89.881, 134.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.000 - 2.290
R-factor	0.2003
Rwork	0.198
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5czn
RMSD bond length	0.026
RMSD bond angle	2.371
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.370
High resolution limit [Å]	2.290	4.930	2.290
Rmerge	0.062	0.031	0.819
Rmeas	0.064	0.032	0.864
Rpim	0.018	0.009	0.267
Total number of observations	157991
Number of reflections	12715
<I/σ(I)>	10.8
Completeness [%]	99.6	100	95.9
Redundancy	12.4	11.8	9.6
CC(1/2)		0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0.1 M HEPES sodium, pH 7.5, 1.0 M ammonium sulfate, 2% w/v PEG400, 50 mM magnesium chloride, 50 mM manganese chloride